CID 676116

Benzoylacrylic acid

Structural Information

Molecular Formula
C10H8O3
SMILES
C1=CC=C(C=C1)C(=O)/C=C/C(=O)O
InChI
InChI=1S/C10H8O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-7H,(H,12,13)/b7-6+
InChIKey
PLPDHGOODMBBGN-VOTSOKGWSA-N
Compound name
(E)-4-oxo-4-phenylbut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

18
References

681
Patents

176.04735 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.054626 135.3
[M+Na]+ 199.036568 142.3
[M-H]- 175.040074 137.6
[M+NH4]+ 194.081173 154.4
[M+K]+ 215.010508 139.9
[M+H-H2O]+ 159.044610 129.8
[M+HCOO]- 221.045551 157.4
[M+CH3COO]- 235.061201 176.2
[M+Na-2H]- 197.022016 140.1
[M]+ 176.04680142 134.6
[M]- 176.04789858 134.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe